3-ethyl-8-(oxolan-2-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 620274
• 分子式: C14H24N2O3
• 平均质量: 268.35196
• 单一同位素质量: 268.17869264
• SMILES: C1(=O)N(CC2(O1)CCN(CC1OCCC1)CC2)CC
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)CC1CCCO1
• InChI: InChI=1S/C14H24N2O3/c1-2-16-11-14(19-13(16)17)5-7-15(8-6-14)10-12-4-3-9-18-12/h12H,2-11H2,1H3
• InChIKey: UPFSYWZNODUCLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-8-(oxolan-2-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-ethyl-8-(oxolan-2-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-ethyl-8-(tetrahydrofuran-2-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.3503947
• LogD (pH = 7.4): -0.6154201
• Log P: 0.59080184
• 摩尔折射率: 72.2579 cm^3
• 极化性: 28.471895 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.1
• LOG S: -1.09
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 3